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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:02:26 UTC

Update Date

2022-03-07 02:55:05 UTC

HMDB ID

HMDB0036860

Secondary Accession Numbers

HMDB36860

Metabolite Identification

Common Name

Ginkgolide C

Description

Ginkgolide C belongs to the class of organic compounds known as ginkgolides and bilobalides. These are diterpene lactones with a structure based either on the gingkolide or the bilobalide skeleton. The ginkgolide skeleton is a very rigid structure consisting of hexacyclic C20 trilactone. The cis-fused F/A/D/C ring junction forms an empty semi-ball hole, the D ring contains a cage form tetrahydrofuran ring which occupies the center of the empty hole, and the oxygen atoms of the D,C and F ring and 10-hydroxyl group consist of an analogous crown ether structure. Ginkgolide C is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 09111222022D          

 31 36  0  0  0  0            999 V2000
   -2.2731   -0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058   -1.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370   -0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302    0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604   -1.1183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047    0.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072    0.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8031    0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    1.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848    1.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909   -0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085   -0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263    0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731    1.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    1.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045   -0.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868    0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868    1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    1.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    0.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606   -0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -1.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012   -1.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606   -1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 31  1  0  0  0  0
M  END

HMDB0036860
     RDKit          3D
Ginkgolide C
 55 60  0  0  0  0  0  0  0  0999 V2000
    4.7430    0.7025   -1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128    0.8628   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805    0.6963    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6829    0.9990    1.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    0.1385    1.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -0.5604    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    0.0885    1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719    1.3572    1.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -0.2106    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -1.6971    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466   -2.1910   -0.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115   -1.1312   -1.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703   -1.1304   -3.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381   -0.0595   -0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580    1.1953   -1.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    1.2102   -1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    2.5758   -1.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    2.8419    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    3.8111    0.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    1.6808    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524    2.0526    0.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566    0.5337   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025   -0.5307   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -0.4339   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    0.6133   -1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050   -1.7871   -0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694   -0.3825    0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -1.8115    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -1.9429    1.6073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -0.2858   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -1.3887   -0.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601    1.4433   -2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7789    0.9291   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815   -0.3364   -1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473    1.8485   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667   -1.6273    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -0.4654    2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    1.6445    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625   -2.2496    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149    0.7260   -2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338    1.5965    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7068    2.8274    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623   -0.8378   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051    1.2306   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2390    0.1500   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9097    1.2182   -1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374   -2.5371   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624   -2.0585   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371   -1.6186   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6577    0.4280    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185   -1.2901    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   -0.2817    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073   -2.7209   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452   -2.0096    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176   -1.8251   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  1  0
 28 29  1  0
 14 30  1  0
 30 31  1  0
 30  2  1  0
 30  6  1  0
 14  9  1  0
 22 16  1  0
 22  9  1  0
 28 10  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 16 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 31 55  1  0
M  END


  Mrv0541 09111222022D          

 31 36  0  0  0  0            999 V2000
   -2.2731   -0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058   -1.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370   -0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302    0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604   -1.1183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047    0.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072    0.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8031    0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    1.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848    1.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909   -0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085   -0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263    0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731    1.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    1.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045   -0.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868    0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868    1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    1.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    0.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606   -0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -1.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012   -1.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606   -1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036860

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C43C(C5O)C(C)(C)C)C12O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3

> <INCHI_KEY>
AMOGMTLMADGEOQ-UHFFFAOYSA-N

> <FORMULA>
C20H24O11

> <MOLECULAR_WEIGHT>
440.398

> <EXACT_MASS>
440.13186161

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.943554028369135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0¹,¹¹.0³,⁷.0⁷,¹¹.0¹³,¹⁷]nonadecane-5,15,18-trione

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-1.5791624279999996

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.293732972834821

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.70463173471291

> <JCHEM_PKA_STRONGEST_BASIC>
-3.301131039543355

> <JCHEM_POLAR_SURFACE_AREA>
169.04999999999998

> <JCHEM_REFRACTIVITY>
92.6665

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0¹,¹¹.0³,⁷.0⁷,¹¹.0¹³,¹⁷]nonadecane-5,15,18-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036860
     RDKit          3D
Ginkgolide C
 55 60  0  0  0  0  0  0  0  0999 V2000
    4.7430    0.7025   -1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128    0.8628   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805    0.6963    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6829    0.9990    1.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    0.1385    1.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -0.5604    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    0.0885    1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719    1.3572    1.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -0.2106    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -1.6971    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466   -2.1910   -0.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115   -1.1312   -1.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703   -1.1304   -3.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381   -0.0595   -0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580    1.1953   -1.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    1.2102   -1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    2.5758   -1.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    2.8419    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    3.8111    0.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    1.6808    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524    2.0526    0.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566    0.5337   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025   -0.5307   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -0.4339   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    0.6133   -1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050   -1.7871   -0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694   -0.3825    0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -1.8115    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -1.9429    1.6073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -0.2858   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -1.3887   -0.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601    1.4433   -2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7789    0.9291   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815   -0.3364   -1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473    1.8485   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667   -1.6273    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -0.4654    2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    1.6445    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625   -2.2496    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149    0.7260   -2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338    1.5965    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7068    2.8274    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623   -0.8378   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051    1.2306   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2390    0.1500   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9097    1.2182   -1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374   -2.5371   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624   -2.0585   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371   -1.6186   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6577    0.4280    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185   -1.2901    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   -0.2817    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073   -2.7209   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452   -2.0096    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176   -1.8251   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  1  0
 28 29  1  0
 14 30  1  0
 30 31  1  0
 30  2  1  0
 30  6  1  0
 14  9  1  0
 22 16  1  0
 22  9  1  0
 28 10  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 16 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 31 55  1  0
M  END

HEADER    PROTEIN                                 11-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-12         0                                  
HETATM    1  C   UNK     0      -4.243  -1.611   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.997  -2.520   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.749  -1.611   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.228  -0.147   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.767  -0.147   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.210  -1.611   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.261  -0.144   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.990   0.754   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.713  -2.087   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.675   1.102   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.627   1.346   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.499   0.754   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.010   2.213   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.532   2.213   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.730  -1.598   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.256  -1.598   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.727  -0.144   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.036   0.754   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.496   2.213   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.243   3.104   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.502  -0.260   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.349   1.526   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.349   3.071   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.961   2.705   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.580   0.754   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.220  -0.543   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.713  -0.144   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.311  -1.634   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.165  -2.847   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.189  -3.104   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.220  -2.087   0.000  0.00  0.00           C+0
CONECT    1    2    5    9                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5    8   11                                             
CONECT    5    1    4   10                                                  
CONECT    6    3    7   30                                                  
CONECT    7    6    8   12   15                                             
CONECT    8    4    7   14   22                                             
CONECT    9    1                                                            
CONECT   10    5                                                            
CONECT   11    4                                                            
CONECT   12    7   13   17   18                                             
CONECT   13   12   14   20                                                  
CONECT   14    8   13                                                       
CONECT   15    7   16   21                                                  
CONECT   16   15   17   29                                                  
CONECT   17   12   16   26                                                  
CONECT   18   12   19   25                                                  
CONECT   19   18   20   24                                                  
CONECT   20   13   19                                                       
CONECT   21   15   22                                                       
CONECT   22    8   21   23                                                  
CONECT   23   22                                                            
CONECT   24   19                                                            
CONECT   25   18                                                            
CONECT   26   17   27   28   31                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   16                                                            
CONECT   30    6                                                            
CONECT   31   26                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   72    0
END

COMPND    HMDB0036860
HETATM    1  C1  UNL     1       4.743   0.702  -1.422  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.713   0.863  -0.311  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.480   0.696   0.975  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.683   0.999   1.196  1.00  0.00           O  
HETATM    5  O2  UNL     1       3.599   0.139   1.883  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.563  -0.560   1.249  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.191   0.089   1.526  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.472   1.357   1.902  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.472  -0.211   0.310  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.202  -1.697   0.255  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.647  -2.191  -0.970  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.012  -1.131  -1.778  1.00  0.00           C  
HETATM   13  O5  UNL     1       0.970  -1.130  -3.042  1.00  0.00           O  
HETATM   14  C9  UNL     1       1.438  -0.059  -0.849  1.00  0.00           C  
HETATM   15  O6  UNL     1       1.158   1.195  -1.287  1.00  0.00           O  
HETATM   16  C10 UNL     1      -0.249   1.210  -1.376  1.00  0.00           C  
HETATM   17  O7  UNL     1      -0.594   2.576  -1.250  1.00  0.00           O  
HETATM   18  C11 UNL     1      -0.456   2.842   0.092  1.00  0.00           C  
HETATM   19  O8  UNL     1       0.086   3.811   0.676  1.00  0.00           O  
HETATM   20  C12 UNL     1      -1.122   1.681   0.739  1.00  0.00           C  
HETATM   21  O9  UNL     1      -2.452   2.053   0.761  1.00  0.00           O  
HETATM   22  C13 UNL     1      -0.757   0.534  -0.087  1.00  0.00           C  
HETATM   23  C14 UNL     1      -1.703  -0.531  -0.388  1.00  0.00           C  
HETATM   24  C15 UNL     1      -3.154  -0.434  -0.359  1.00  0.00           C  
HETATM   25  C16 UNL     1      -3.704   0.613  -1.338  1.00  0.00           C  
HETATM   26  C17 UNL     1      -3.605  -1.787  -0.986  1.00  0.00           C  
HETATM   27  C18 UNL     1      -3.869  -0.383   0.949  1.00  0.00           C  
HETATM   28  C19 UNL     1      -1.273  -1.811   0.336  1.00  0.00           C  
HETATM   29  O10 UNL     1      -1.706  -1.943   1.607  1.00  0.00           O  
HETATM   30  C20 UNL     1       2.763  -0.286  -0.239  1.00  0.00           C  
HETATM   31  O11 UNL     1       3.365  -1.389  -0.836  1.00  0.00           O  
HETATM   32  H1  UNL     1       4.560   1.443  -2.219  1.00  0.00           H  
HETATM   33  H2  UNL     1       5.779   0.929  -1.038  1.00  0.00           H  
HETATM   34  H3  UNL     1       4.781  -0.336  -1.795  1.00  0.00           H  
HETATM   35  H4  UNL     1       3.247   1.849  -0.374  1.00  0.00           H  
HETATM   36  H5  UNL     1       2.567  -1.627   1.453  1.00  0.00           H  
HETATM   37  H6  UNL     1       0.791  -0.465   2.408  1.00  0.00           H  
HETATM   38  H7  UNL     1       2.397   1.645   1.888  1.00  0.00           H  
HETATM   39  H8  UNL     1       0.662  -2.250   1.108  1.00  0.00           H  
HETATM   40  H9  UNL     1      -0.615   0.726  -2.272  1.00  0.00           H  
HETATM   41  H10 UNL     1      -0.834   1.597   1.819  1.00  0.00           H  
HETATM   42  H11 UNL     1      -2.707   2.827   0.245  1.00  0.00           H  
HETATM   43  H12 UNL     1      -1.462  -0.838  -1.469  1.00  0.00           H  
HETATM   44  H13 UNL     1      -4.505   1.231  -0.850  1.00  0.00           H  
HETATM   45  H14 UNL     1      -4.239   0.150  -2.205  1.00  0.00           H  
HETATM   46  H15 UNL     1      -2.910   1.218  -1.804  1.00  0.00           H  
HETATM   47  H16 UNL     1      -3.637  -2.537  -0.165  1.00  0.00           H  
HETATM   48  H17 UNL     1      -2.962  -2.059  -1.822  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.637  -1.619  -1.371  1.00  0.00           H  
HETATM   50  H19 UNL     1      -4.658   0.428   0.862  1.00  0.00           H  
HETATM   51  H20 UNL     1      -4.519  -1.290   1.158  1.00  0.00           H  
HETATM   52  H21 UNL     1      -3.278  -0.282   1.853  1.00  0.00           H  
HETATM   53  H22 UNL     1      -1.607  -2.721  -0.242  1.00  0.00           H  
HETATM   54  H23 UNL     1      -1.045  -2.010   2.313  1.00  0.00           H  
HETATM   55  H24 UNL     1       3.918  -1.825  -0.144  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   30   35
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   30   36
CONECT    7    8    9   37
CONECT    8   38
CONECT    9   10   14   22
CONECT   10   11   28   39
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   30
CONECT   15   16
CONECT   16   17   22   40
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   22   41
CONECT   21   42
CONECT   22   23
CONECT   23   24   28   43
CONECT   24   25   26   27
CONECT   25   44   45   46
CONECT   26   47   48   49
CONECT   27   50   51   52
CONECT   28   29   53
CONECT   29   54
CONECT   30   31
CONECT   31   55
END

HMDB0036860
     RDKit          3D
Ginkgolide C
 55 60  0  0  0  0  0  0  0  0999 V2000
    4.7430    0.7025   -1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128    0.8628   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805    0.6963    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6829    0.9990    1.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    0.1385    1.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -0.5604    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    0.0885    1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719    1.3572    1.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -0.2106    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -1.6971    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466   -2.1910   -0.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115   -1.1312   -1.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703   -1.1304   -3.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381   -0.0595   -0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580    1.1953   -1.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    1.2102   -1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    2.5758   -1.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    2.8419    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    3.8111    0.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    1.6808    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524    2.0526    0.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566    0.5337   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025   -0.5307   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -0.4339   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    0.6133   -1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050   -1.7871   -0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694   -0.3825    0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -1.8115    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -1.9429    1.6073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -0.2858   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -1.3887   -0.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601    1.4433   -2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7789    0.9291   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815   -0.3364   -1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473    1.8485   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667   -1.6273    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -0.4654    2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    1.6445    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625   -2.2496    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149    0.7260   -2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338    1.5965    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7068    2.8274    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623   -0.8378   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051    1.2306   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2390    0.1500   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9097    1.2182   -1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374   -2.5371   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624   -2.0585   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371   -1.6186   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6577    0.4280    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185   -1.2901    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   -0.2817    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073   -2.7209   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452   -2.0096    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176   -1.8251   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  1  0
 28 29  1  0
 14 30  1  0
 30 31  1  0
 30  2  1  0
 30  6  1  0
 14  9  1  0
 22 16  1  0
 22  9  1  0
 28 10  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 16 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 31 55  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,7-Dihydroxy-(1alpha,7beta)-ginkgolide a	HMDB
1alpha,7beta-Dihydroxyginkgolide a	HMDB
Ginkgokide c	HMDB
Ginkgolide C	MeSH

Chemical Formula

C₂₀H₂₄O₁₁

Average Molecular Weight

440.398

Monoisotopic Molecular Weight

440.13186161

IUPAC Name

8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0¹,¹¹.0³,⁷.0⁷,¹¹.0¹³,¹⁷]nonadecane-5,15,18-trione

Traditional Name

8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0¹,¹¹.0³,⁷.0⁷,¹¹.0¹³,¹⁷]nonadecane-5,15,18-trione

CAS Registry Number

15291-76-6

SMILES

CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C43C(C5O)C(C)(C)C)C12O

InChI Identifier

InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3

InChI Key

AMOGMTLMADGEOQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ginkgolides and bilobalides. These are diterpene lactones with a structure based either on the gingkolide or the bilobalide skeleton. The ginkgolide skeleton is a very rigid structure consisting of hexacyclic C20 trilactone. The cis-fused F/A/D/C ring junction forms an empty semi-ball hole, the D ring contains a cage form tetrahydrofuran ring which occupies the center of the empty hole, and the oxygen atoms of the D,C and F ring and 10-hydroxyl group consist of an analogous crown ether structure.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Ginkgolides and bilobalides

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

bitter

Disposition

Biological location

Cellular substructure

Ginkgo nuts (FooDB: FOOD00367)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	280 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.99 g/L	ALOGPS
logP	0.24	ALOGPS
logP	-1.6	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	169.05 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	92.67 m³·mol⁻¹	ChemAxon
Polarizability	39.94 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	200.056	31661259
DarkChem	[M-H]-	188.861	31661259
DeepCCS	[M-2H]-	228.551	30932474
DeepCCS	[M+Na]+	203.681	30932474
AllCCS	[M+H]+	192.9	32859911
AllCCS	[M+H-H2O]+	190.8	32859911
AllCCS	[M+NH4]+	194.8	32859911
AllCCS	[M+Na]+	195.3	32859911
AllCCS	[M-H]-	202.2	32859911
AllCCS	[M+Na-2H]-	202.2	32859911
AllCCS	[M+HCOO]-	202.4	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ginkgolide C,1TMS,isomer #1	CC1C(=O)OC2C(O[Si](C)(C)C)C34C5OC(=O)C3(OC3OC(=O)C(O)C34C(C(C)(C)C)C5O)C12O	3392.2	Semi standard non polar	33892256
Ginkgolide C,1TMS,isomer #2	CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O[Si](C)(C)C)C34C(C(C)(C)C)C5O)C12O	3425.4	Semi standard non polar	33892256
Ginkgolide C,1TMS,isomer #3	CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C34C(C(C)(C)C)C5O[Si](C)(C)C)C12O	3364.3	Semi standard non polar	33892256
Ginkgolide C,1TMS,isomer #4	CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C34C(C(C)(C)C)C5O)C12O[Si](C)(C)C	3428.4	Semi standard non polar	33892256
Ginkgolide C,2TMS,isomer #1	CC1C(=O)OC2C(O[Si](C)(C)C)C34C5OC(=O)C3(OC3OC(=O)C(O[Si](C)(C)C)C34C(C(C)(C)C)C5O)C12O	3339.4	Semi standard non polar	33892256
Ginkgolide C,2TMS,isomer #2	CC1C(=O)OC2C(O[Si](C)(C)C)C34C5OC(=O)C3(OC3OC(=O)C(O)C34C(C(C)(C)C)C5O[Si](C)(C)C)C12O	3287.2	Semi standard non polar	33892256
Ginkgolide C,2TMS,isomer #3	CC1C(=O)OC2C(O[Si](C)(C)C)C34C5OC(=O)C3(OC3OC(=O)C(O)C34C(C(C)(C)C)C5O)C12O[Si](C)(C)C	3334.1	Semi standard non polar	33892256
Ginkgolide C,2TMS,isomer #4	CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O[Si](C)(C)C)C34C(C(C)(C)C)C5O[Si](C)(C)C)C12O	3320.1	Semi standard non polar	33892256
Ginkgolide C,2TMS,isomer #5	CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O[Si](C)(C)C)C34C(C(C)(C)C)C5O)C12O[Si](C)(C)C	3370.7	Semi standard non polar	33892256
Ginkgolide C,2TMS,isomer #6	CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C34C(C(C)(C)C)C5O[Si](C)(C)C)C12O[Si](C)(C)C	3312.0	Semi standard non polar	33892256
Ginkgolide C,3TMS,isomer #1	CC1C(=O)OC2C(O[Si](C)(C)C)C34C5OC(=O)C3(OC3OC(=O)C(O[Si](C)(C)C)C34C(C(C)(C)C)C5O[Si](C)(C)C)C12O	3238.1	Semi standard non polar	33892256
Ginkgolide C,3TMS,isomer #2	CC1C(=O)OC2C(O[Si](C)(C)C)C34C5OC(=O)C3(OC3OC(=O)C(O[Si](C)(C)C)C34C(C(C)(C)C)C5O)C12O[Si](C)(C)C	3266.8	Semi standard non polar	33892256
Ginkgolide C,3TMS,isomer #3	CC1C(=O)OC2C(O[Si](C)(C)C)C34C5OC(=O)C3(OC3OC(=O)C(O)C34C(C(C)(C)C)C5O[Si](C)(C)C)C12O[Si](C)(C)C	3225.9	Semi standard non polar	33892256
Ginkgolide C,3TMS,isomer #4	CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O[Si](C)(C)C)C34C(C(C)(C)C)C5O[Si](C)(C)C)C12O[Si](C)(C)C	3257.7	Semi standard non polar	33892256
Ginkgolide C,4TMS,isomer #1	CC1C(=O)OC2C(O[Si](C)(C)C)C34C5OC(=O)C3(OC3OC(=O)C(O[Si](C)(C)C)C34C(C(C)(C)C)C5O[Si](C)(C)C)C12O[Si](C)(C)C	3176.9	Semi standard non polar	33892256
Ginkgolide C,1TBDMS,isomer #1	CC1C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C34C5OC(=O)C3(OC3OC(=O)C(O)C34C(C(C)(C)C)C5O)C12O	3640.9	Semi standard non polar	33892256
Ginkgolide C,1TBDMS,isomer #2	CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O[Si](C)(C)C(C)(C)C)C34C(C(C)(C)C)C5O)C12O	3661.2	Semi standard non polar	33892256
Ginkgolide C,1TBDMS,isomer #3	CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C34C(C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C12O	3613.6	Semi standard non polar	33892256
Ginkgolide C,1TBDMS,isomer #4	CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C34C(C(C)(C)C)C5O)C12O[Si](C)(C)C(C)(C)C	3659.2	Semi standard non polar	33892256
Ginkgolide C,2TBDMS,isomer #1	CC1C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C34C5OC(=O)C3(OC3OC(=O)C(O[Si](C)(C)C(C)(C)C)C34C(C(C)(C)C)C5O)C12O	3824.3	Semi standard non polar	33892256
Ginkgolide C,2TBDMS,isomer #2	CC1C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C34C5OC(=O)C3(OC3OC(=O)C(O)C34C(C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C12O	3785.3	Semi standard non polar	33892256
Ginkgolide C,2TBDMS,isomer #3	CC1C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C34C5OC(=O)C3(OC3OC(=O)C(O)C34C(C(C)(C)C)C5O)C12O[Si](C)(C)C(C)(C)C	3810.5	Semi standard non polar	33892256
Ginkgolide C,2TBDMS,isomer #4	CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O[Si](C)(C)C(C)(C)C)C34C(C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C12O	3808.6	Semi standard non polar	33892256
Ginkgolide C,2TBDMS,isomer #5	CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O[Si](C)(C)C(C)(C)C)C34C(C(C)(C)C)C5O)C12O[Si](C)(C)C(C)(C)C	3836.7	Semi standard non polar	33892256
Ginkgolide C,2TBDMS,isomer #6	CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C34C(C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	3796.1	Semi standard non polar	33892256
Ginkgolide C,3TBDMS,isomer #1	CC1C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C34C5OC(=O)C3(OC3OC(=O)C(O[Si](C)(C)C(C)(C)C)C34C(C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C12O	3950.3	Semi standard non polar	33892256
Ginkgolide C,3TBDMS,isomer #2	CC1C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C34C5OC(=O)C3(OC3OC(=O)C(O[Si](C)(C)C(C)(C)C)C34C(C(C)(C)C)C5O)C12O[Si](C)(C)C(C)(C)C	3982.7	Semi standard non polar	33892256
Ginkgolide C,3TBDMS,isomer #3	CC1C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C34C5OC(=O)C3(OC3OC(=O)C(O)C34C(C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	3952.1	Semi standard non polar	33892256
Ginkgolide C,3TBDMS,isomer #4	CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O[Si](C)(C)C(C)(C)C)C34C(C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	3975.4	Semi standard non polar	33892256
Ginkgolide C,4TBDMS,isomer #1	CC1C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C34C5OC(=O)C3(OC3OC(=O)C(O[Si](C)(C)C(C)(C)C)C34C(C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	4064.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgolide C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0595-6309400000-191426c7552444bc5349	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgolide C GC-MS (3 TMS) - 70eV, Positive	splash10-03fu-9120058000-8c999eecf6a79f4fe8c7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgolide C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgolide C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgolide C GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgolide C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgolide C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgolide C GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgolide C GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgolide C GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgolide C GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgolide C GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgolide C GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgolide C GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgolide C GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgolide C GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgolide C GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgolide C GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgolide C GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgolide C GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgolide C GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgolide C GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgolide C GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgolide C GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginkgolide C GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginkgolide C 6V, Positive-QTOF	splash10-001i-0319200000-fda07b5a5183cf845528	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginkgolide C 6V, Positive-QTOF	splash10-01t9-2900000000-7bd5c28f44b536287def	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginkgolide C 6V, Positive-QTOF	splash10-004i-0920000000-a1d2869ffd2904ead033	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginkgolide C 6V, Positive-QTOF	splash10-001r-0009700000-6b82740306292dc9793d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginkgolide C 6V, Positive-QTOF	splash10-004i-0930000000-1eed537fdbdfbd908d20	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginkgolide C 6V, Positive-QTOF	splash10-004j-0910000000-bb08669ddb558c40339a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginkgolide C 6V, Positive-QTOF	splash10-056r-0910000000-ce602300ca87a0dfa2be	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginkgolide C 6V, Positive-QTOF	splash10-0a6r-0494000000-b62e40a43870f9f69358	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginkgolide C 6V, Positive-QTOF	splash10-001r-0009800000-94020adde528d4b1fb1c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginkgolide C 6V, Positive-QTOF	splash10-004i-1920000000-1354d069ff5c9c47d0b0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginkgolide C 6V, Positive-QTOF	splash10-0a6r-0395000000-af075c1b6d49cd2cef0c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginkgolide C 6V, Positive-QTOF	splash10-0006-0000900000-73fadd2e212b8f3a37d3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginkgolide C 6V, Positive-QTOF	splash10-0006-0133900000-118cdc86a8eca92e55f7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginkgolide C 6V, Positive-QTOF	splash10-004i-2910000000-203e4a9095298242cd17	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginkgolide C 6V, Positive-QTOF	splash10-001r-0009800000-656236784494b55a14a8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginkgolide C 6V, Positive-QTOF	splash10-0a6r-0495000000-1dcf858617e93e129c2b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginkgolide C 6V, Positive-QTOF	splash10-001i-0319300000-190c2c0c711839ef01da	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginkgolide C 6V, Positive-QTOF	splash10-0006-0122900000-06b311cd6acac3d91000	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginkgolide C 6V, Positive-QTOF	splash10-0006-0000900000-441bc254beecbf828fb9	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginkgolide C 10V, Positive-QTOF	splash10-0006-0002900000-b397f1492067249ed856	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginkgolide C 20V, Positive-QTOF	splash10-006x-1019800000-68c5a273b1c5b7262ffa	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginkgolide C 40V, Positive-QTOF	splash10-05i0-6009400000-9635694ced9239fd4437	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginkgolide C 10V, Negative-QTOF	splash10-000i-0004900000-5e9ca224ba7b77046fee	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginkgolide C 20V, Negative-QTOF	splash10-007a-1009600000-9cac26a87fe1ac3502cb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginkgolide C 40V, Negative-QTOF	splash10-0002-1019000000-45222b49116d85560207	2015-04-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

161120

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Ginkgolide C (HMDB0036860)

MOL for HMDB0036860 (Ginkgolide C)

3D MOL for HMDB0036860 (Ginkgolide C)

3D SDF for HMDB0036860 (Ginkgolide C)

3D-SDF for HMDB0036860 (Ginkgolide C)

PDB for HMDB0036860 (Ginkgolide C)

3D PDB for HMDB0036860 (Ginkgolide C)

SMILES for HMDB0036860 (Ginkgolide C)

INCHI for HMDB0036860 (Ginkgolide C)

Structure for HMDB0036860 (Ginkgolide C)

3D Structure for HMDB0036860 (Ginkgolide C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra